2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C₄₃H₃₂Cl₂FN₁₁O₂ — CID 154988527

About 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 154988527) has the molecular formula C₄₃H₃₂Cl₂FN₁₁O₂ and a molecular weight of 824.71 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 154988527
• Molecular Formula: C₄₃H₃₂Cl₂FN₁₁O₂
• Molecular Weight: 824.71 g/mol
• Exact Mass: 823.21
• IUPAC Name: 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: C[C@H](Nc1nc(N)ncc1F)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(-c2ccc3cc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c3c2Cl)c1
• InChI: InChI=1S/C43H32Cl2FN11O2/c1-22(52-38-27(19-47)20-50-42(48)54-38)33-18-26-14-15-30(37(45)36(26)41(59)56(33)28-10-4-3-5-11-28)24-8-6-12-29(16-24)57-34(17-25-9-7-13-31(44)35(25)40(57)58)23(2)53-39-32(46)21-51-43(49)55-39/h3-18,20-23H,1-2H3,(H3,48,50,52,54)(H3,49,51,53,55)/t22-,23-/m0/s1
• InChIKey: GNRONJJRPDJGHR-GOTSBHOMSA-N
• XLogP: 8.37
• TPSA: 195.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.71
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 154988527) is 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1F)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(-c2ccc3cc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c3c2Cl)c1.

What is the InChIKey of 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is GNRONJJRPDJGHR-GOTSBHOMSA-N. The full InChI is InChI=1S/C43H32Cl2FN11O2/c1-22(52-38-27(19-47)20-50-42(48)54-38)33-18-26-14-15-30(37(45)36(26)41(59)56(33)28-10-4-3-5-11-28)24-8-6-12-29(16-24)57-34(17-25-9-7-13-31(44)35(25)40(57)58)23(2)53-39-32(46)21-51-43(49)55-39/h3-18,20-23H,1-2H3,(H3,48,50,52,54)(H3,49,51,53,55)/t22-,23-/m0/s1.

What are the key properties of 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 824.71 g/mol, XLogP of 8.37, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[(1S)-1-[7-[3-[3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-1-oxoisoquinolin-2-yl]phenyl]-8-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154988527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154988527 — identifiers, structure, computed properties (public domain)

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